7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C16H16N4O — CID 3154580

IUPAC7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1
InChIInChI=1S/C16H16N4O/c1-11-4-6-12(7-5-11)13-9-14(15-3-2-8-21-15)20-16(19-13)17-10-18-20/h2-8,10,13-14H,9H2,1H3,(H,17,18,19)
InChIKeyIIBLPWUGNITJDU-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.33
Rot. Bonds2

About 7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3154580) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3154580
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1
InChIInChI=1S/C16H16N4O/c1-11-4-6-12(7-5-11)13-9-14(15-3-2-8-21-15)20-16(19-13)17-10-18-20/h2-8,10,13-14H,9H2,1H3,(H,17,18,19)
InChIKeyIIBLPWUGNITJDU-UHFFFAOYSA-N
XLogP3.33
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3154580) is 7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1.
What is the InChIKey of 7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is IIBLPWUGNITJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-11-4-6-12(7-5-11)13-9-14(15-3-2-8-21-15)20-16(19-13)17-10-18-20/h2-8,10,13-14H,9H2,1H3,(H,17,18,19).
What are the key properties of 7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 280.33 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3154580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).